CID 71020640

C29H25Cl2FN4O4 — CID 71020640

IUPAC—
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cn1
InChIInChI=1S/C29H25Cl2FN4O4/c30-15-7-9-18-21(13-15)35-27(40)29(18)22(17-5-4-6-19(31)23(17)32)24(36-28(29)11-2-1-3-12-28)25(37)34-16-8-10-20(26(38)39)33-14-16/h4-10,13-14,22,24,36H,1-3,11-12H2,(H,34,37)(H,35,40)(H,38,39)/t22-,24+,29+/m0/s1
InChIKeyYRQMWWJYNFOFFG-IQANXLHVSA-N
MW583.45 g/mol
LogP5.51
Rot. Bonds4

About CID 71020640

CID 71020640 (PubChem CID 71020640) has the molecular formula C29H25Cl2FN4O4 and a molecular weight of 583.45 g/mol.

Molecular Properties

Compound NameCID 71020640
PubChem CID71020640
Molecular FormulaC29H25Cl2FN4O4
Molecular Weight583.45 g/mol
Exact Mass582.12
IUPAC Name—
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cn1
InChIInChI=1S/C29H25Cl2FN4O4/c30-15-7-9-18-21(13-15)35-27(40)29(18)22(17-5-4-6-19(31)23(17)32)24(36-28(29)11-2-1-3-12-28)25(37)34-16-8-10-20(26(38)39)33-14-16/h4-10,13-14,22,24,36H,1-3,11-12H2,(H,34,37)(H,35,40)(H,38,39)/t22-,24+,29+/m0/s1
InChIKeyYRQMWWJYNFOFFG-IQANXLHVSA-N
XLogP5.51
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.45
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 71020640?
The IUPAC name of CID 71020640 (CID 71020640) is not available.
What is the SMILES notation for CID 71020640?
The canonical SMILES for CID 71020640 is O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cn1.
What is the InChIKey of CID 71020640?
The InChIKey is YRQMWWJYNFOFFG-IQANXLHVSA-N. The full InChI is InChI=1S/C29H25Cl2FN4O4/c30-15-7-9-18-21(13-15)35-27(40)29(18)22(17-5-4-6-19(31)23(17)32)24(36-28(29)11-2-1-3-12-28)25(37)34-16-8-10-20(26(38)39)33-14-16/h4-10,13-14,22,24,36H,1-3,11-12H2,(H,34,37)(H,35,40)(H,38,39)/t22-,24+,29+/m0/s1.
What are the key properties of CID 71020640?
CID 71020640 has a molecular weight of 583.45 g/mol, XLogP of 5.51, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71020640 is sourced from PubChem (CID 71020640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).